[AMBER] restraints with natural language

From: Hugo Azurmendi <hazur_99.yahoo.com>
Date: Fri, 15 Aug 2014 12:11:21 -0700

I've tried to define restraints using natural language and failed. Maybe someone can provide the correct syntax for the following example:

# restraint = "torsion (:2.C2 :2.C3 :2.C4 :2.C5 )"
 &rst     iat = 3, 7, 10, 14,
      r1 = 32.7, r2 = 42.7, r3 = 62.7, r4 = 72.7,
      rk2 =  10.0, rk3 =  10.0,           
    &end

..................
I tried to use the commented line to replace the 'iat' definition in the restraint file but couldn't make it work.
Thanks!
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Received on Fri Aug 15 2014 - 12:30:02 PDT
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